Cu has been used extensively to replace Al as interconnects in ULSI and MEMS devices. However, because of the difference in the thermal expansion coefficients between the Cu film and the Si substrate, large biaxial stresses will be generated in the Cu film. Thus, the Cu film becomes unstable and even changes its morphologies which affects the device manufacturing yield and ultimate reliability. The structural stability and theoretical strength of Cu crystal under equal biaxial loading have been investigated by combining the MAEAM with Milstein-modified Born stability criteria. The results indicate that, under sufficient tension, there exists a stress-free BCC phase which is unstable and slips spontaneously to a stress-free metastable BCT phase by consuming internal energy. The stable region ranges from −15.131 GPa to 2.803 GPa in the theoretical strength or from −5.801% to 4.972% in the strain respectively.

Combining molecular dynamics (MD) simulation with modified analytic embeddedatom method (MAEAM), the formation, migration and activation energies of the point defects for six-kind migration mechanisms in B₂-type TaW alloy have been investigated. The results showed that the anti-site defects TaW and W$_{\text{Ta}}$ were easier to form than Ta and W vacancies owing to their lower formation energies. Comparing the migration and activation energies needed for six-kind migration mechanisms of a Ta (or W) vacancy, we found that one nearest-neighbour jump (1NNJ) was the most favourable because of its lowest migration and activation energies, but it would lead to a disorder in the alloy. One next-nearest-neighbour jump (1NNNJ) and one third-nearest-neighbour jump (1TNNJ) could maintain the ordered property of the alloy but required higher migration and activation energies. So the 1NNNJ and 1TNNJ should be replaced by straight [100] six nearestneighbor cyclic jumps (S[100]6NNCJ) (especially) or bent [100] six nearest-neighbour cyclic jumps (B[100]6NNCJ) and [110] six nearest-neighbor cyclic jumps ([110]6NNCJ), respectively.